(2-Oxo-2,3-dihydrobenzo[d]oxazol-5-yl)boronic acid

Introduction

CAS No. :	710348-42-8	MDL No. :	MFCD22572000
Formula :	C7H6BNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWGUKCACGZLIHO-UHFFFAOYSA-N
M.W :	178.94	Pubchem ID :	59770498
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	46.66
TPSA :	86.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	-1.2
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	-0.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	6.79 mg/ml ; 0.0379 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	6.99 mg/ml ; 0.0391 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.48 mg/ml ; 0.0195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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